6-bromo-2-hydrazinyl-4-methyl-1,3-benzothiazole

• ChemBase ID: 117570
• Molecular Formular: C8H8BrN3S
• Molecular Mass: 258.13822
• Monoisotopic Mass: 256.96223027
• SMILES: n1c(sc2c1c(cc(c2)Br)C)NN
• Canonical SMILES: NNc1sc2c(n1)c(C)cc(c2)Br
• InChI: InChI=1S/C8H8BrN3S/c1-4-2-5(9)3-6-7(4)11-8(12-10)13-6/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: VTRADRSPOKTRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-hydrazinyl-4-methyl-1,3-benzothiazole
• IUPAC Traditional name: 6-bromo-2-hydrazinyl-4-methyl-1,3-benzothiazole
• Synonyms: 6-bromo-2-hydrazino-4-methyl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11867941
• PubChem SID: 162102297
• PubChem CID: 30032326

CALCULATED PROPERTIES

• Acid pKa: 15.790894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2778752
• LogD (pH = 7.4): 3.3003335
• Log P: 3.4715383
• Molar Refractivity: 58.9727 cm^3
• Polarizability: 22.722332 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.256

Product Information

• Purity: 95+%